REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nr9_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXYQHHNWQG ALLDYPVSKV VCVGSNYAXX XXXXXXXVPE EPVLFIKPET DATA SEQUENCE ALCDLRQPLA IPSDFGSVHH EVELAVLIGA TLRQATEEHV RKAIAGYGVA DATA SEQUENCE LDLTLRDVQG KXKKAGQPWE KAKAFDNSCP LSGFIPAAEF TGDPQNTTLS DATA SEQUENCE LSVNGEQRQQ GTTADXIHKI VPLIAYXSKF FTLKAGDVVL TGTPDGVGPL DATA SEQUENCE QSGDELTVTF DGHSLTTRVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.328 175.328 0.001 0.000 0.993 0 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 3 Q N 4.130 123.295 119.800 -1.058 0.000 2.352 3 Q HA 0.259 4.598 4.340 -0.000 0.000 0.270 3 Q C -1.575 173.986 176.000 -0.731 0.000 1.006 3 Q CA -1.127 54.212 55.803 -0.773 0.000 0.880 3 Q CB 1.983 30.541 28.738 -0.300 0.000 1.392 3 Q HN 0.660 nan 8.270 nan 0.000 0.401 4 H N 3.505 122.366 119.070 -0.349 0.000 3.034 4 H HA 0.055 4.611 4.556 -0.000 0.000 0.324 4 H C -0.125 175.272 175.328 0.115 0.000 1.015 4 H CA 0.921 56.962 56.048 -0.012 0.000 1.429 4 H CB 0.177 30.018 29.762 0.130 0.000 1.429 4 H HN 0.553 nan 8.280 nan 0.000 0.585 5 H N 0.454 119.683 119.070 0.264 0.000 3.046 5 H HA 0.197 4.753 4.556 -0.000 0.000 0.361 5 H C -0.414 175.062 175.328 0.247 0.000 1.235 5 H CA -1.116 55.039 56.048 0.178 0.000 1.146 5 H CB 0.743 30.539 29.762 0.057 0.000 1.859 5 H HN 0.546 nan 8.280 nan 0.000 0.548 6 N N 0.357 119.218 118.700 0.268 0.000 2.294 6 N HA -0.092 4.647 4.740 -0.000 0.000 0.248 6 N C 1.013 176.701 175.510 0.297 0.000 1.300 6 N CA -0.701 52.513 53.050 0.273 0.000 0.925 6 N CB 0.842 39.481 38.487 0.253 0.000 1.188 6 N HN 0.805 nan 8.380 nan 0.000 0.512 7 W N -0.356 121.017 121.300 0.122 0.000 2.350 7 W HA -0.202 4.458 4.660 -0.000 0.000 0.289 7 W C 1.464 178.068 176.519 0.143 0.000 1.215 7 W CA 1.731 59.141 57.345 0.109 0.000 1.236 7 W CB 0.042 29.526 29.460 0.040 0.000 1.130 7 W HN 0.775 nan 8.180 nan 0.000 0.541 8 Q N -0.483 119.469 119.800 0.254 0.000 2.230 8 Q HA 0.020 4.359 4.340 -0.000 0.000 0.202 8 Q C 1.585 177.626 176.000 0.069 0.000 0.963 8 Q CA 2.004 57.896 55.803 0.149 0.000 0.866 8 Q CB -0.216 28.623 28.738 0.169 0.000 0.931 8 Q HN 0.259 nan 8.270 nan 0.000 0.452 9 G N -0.713 108.157 108.800 0.118 0.000 2.227 9 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.168 9 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.168 9 G C -0.043 174.897 174.900 0.066 0.000 1.006 9 G CA -0.114 45.015 45.100 0.050 0.000 0.684 9 G HN 0.563 nan 8.290 nan 0.000 0.489 10 A N 0.811 123.704 122.820 0.121 0.000 2.401 10 A HA 0.710 5.030 4.320 -0.000 0.000 0.259 10 A C 0.720 178.390 177.584 0.144 0.000 1.103 10 A CA -0.166 51.932 52.037 0.101 0.000 0.789 10 A CB 0.323 19.381 19.000 0.097 0.000 1.035 10 A HN 0.780 nan 8.150 nan 0.000 0.491 11 L N 2.846 124.125 121.223 0.093 0.000 2.462 11 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 11 L C 0.079 177.014 176.870 0.109 0.000 1.166 11 L CA 0.028 54.929 54.840 0.101 0.000 0.880 11 L CB 0.162 42.241 42.059 0.033 0.000 1.142 11 L HN 0.591 nan 8.230 nan 0.000 0.473 12 L N 2.734 124.057 121.223 0.166 0.000 2.439 12 L HA 0.139 4.479 4.340 -0.000 0.000 0.261 12 L C 0.355 177.262 176.870 0.062 0.000 1.153 12 L CA -0.199 54.736 54.840 0.160 0.000 0.808 12 L CB 0.631 42.885 42.059 0.325 0.000 1.126 12 L HN 0.532 nan 8.230 nan 0.000 0.460 13 D N 0.316 120.637 120.400 -0.133 0.000 3.057 13 D HA 0.213 4.853 4.640 -0.000 0.000 0.246 13 D C -1.364 174.704 176.300 -0.388 0.000 1.238 13 D CA 0.202 54.062 54.000 -0.233 0.000 0.949 13 D CB -0.294 40.342 40.800 -0.274 0.000 1.086 13 D HN 0.185 nan 8.370 nan 0.000 0.487 14 Y N 0.264 120.599 120.300 0.059 0.000 2.477 14 Y HA 0.403 4.953 4.550 -0.000 0.000 0.347 14 Y C -1.902 174.077 175.900 0.132 0.000 0.981 14 Y CA -2.196 55.954 58.100 0.083 0.000 1.033 14 Y CB 1.681 40.183 38.460 0.069 0.000 1.245 14 Y HN 0.042 nan 8.280 nan 0.000 0.455 15 P HA 0.251 nan 4.420 nan 0.000 0.277 15 P C -1.014 176.375 177.300 0.148 0.000 1.271 15 P CA -0.311 62.870 63.100 0.135 0.000 0.795 15 P CB 1.591 33.346 31.700 0.090 0.000 1.101 16 V N 0.532 120.452 119.914 0.011 0.000 2.495 16 V HA 0.316 4.435 4.120 -0.000 0.000 0.298 16 V C 0.616 176.736 176.094 0.043 0.000 1.031 16 V CA 0.207 62.493 62.300 -0.024 0.000 0.871 16 V CB 1.323 33.063 31.823 -0.139 0.000 0.988 16 V HN 0.717 nan 8.190 nan 0.000 0.432 17 S N 3.013 118.757 115.700 0.074 0.000 3.952 17 S HA 0.343 4.813 4.470 -0.000 0.000 0.211 17 S C -0.005 174.604 174.600 0.016 0.000 1.098 17 S CA -0.207 58.015 58.200 0.036 0.000 0.954 17 S CB 0.768 63.986 63.200 0.031 0.000 1.222 17 S HN 0.833 nan 8.310 nan 0.000 0.585 18 K N 0.317 120.723 120.400 0.010 0.000 2.522 18 K HA 0.783 5.103 4.320 -0.000 0.000 0.275 18 K C -1.819 174.761 176.600 -0.033 0.000 1.006 18 K CA -0.866 55.404 56.287 -0.028 0.000 0.890 18 K CB 1.715 34.172 32.500 -0.071 0.000 1.475 18 K HN 0.038 nan 8.250 nan 0.000 0.441 19 V N 1.404 121.280 119.914 -0.063 0.000 2.483 19 V HA 0.379 4.499 4.120 -0.000 0.000 0.297 19 V C -0.956 175.056 176.094 -0.136 0.000 1.027 19 V CA -0.877 61.378 62.300 -0.075 0.000 0.855 19 V CB 1.664 33.454 31.823 -0.055 0.000 0.995 19 V HN 0.590 nan 8.190 nan 0.000 0.424 20 V N 3.956 123.772 119.914 -0.163 0.000 2.370 20 V HA 0.478 4.598 4.120 -0.000 0.000 0.283 20 V C 0.051 175.971 176.094 -0.291 0.000 1.023 20 V CA -0.334 61.823 62.300 -0.237 0.000 0.857 20 V CB 1.171 32.899 31.823 -0.159 0.000 0.985 20 V HN 1.029 nan 8.190 nan 0.000 0.443 21 C N 4.137 123.097 119.300 -0.566 0.000 2.630 21 C HA 0.862 5.321 4.460 -0.000 0.000 0.346 21 C C 0.209 174.803 174.990 -0.659 0.000 1.245 21 C CA -0.914 57.707 59.018 -0.662 0.000 1.804 21 C CB 1.470 28.676 27.740 -0.890 0.000 2.279 21 C HN 0.648 nan 8.230 nan 0.000 0.498 22 V N 0.826 120.558 119.914 -0.303 0.000 2.713 22 V HA 0.746 4.865 4.120 -0.000 0.000 0.307 22 V C 0.863 177.041 176.094 0.140 0.000 1.052 22 V CA 0.160 62.410 62.300 -0.082 0.000 0.967 22 V CB 0.882 32.727 31.823 0.038 0.000 1.019 22 V HN 1.165 nan 8.190 nan 0.000 0.459 23 G N 1.768 110.710 108.800 0.237 0.000 3.078 23 G HA2 0.187 4.147 3.960 -0.000 0.000 0.163 23 G HA3 0.187 4.147 3.960 -0.000 0.000 0.163 23 G C 0.420 175.505 174.900 0.308 0.000 1.894 23 G CA 0.402 45.751 45.100 0.415 0.000 0.951 23 G HN 0.981 nan 8.290 nan 0.000 0.446 24 S N -0.341 115.513 115.700 0.257 0.000 2.523 24 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 24 S C 0.022 174.749 174.600 0.211 0.000 1.281 24 S CA -0.351 57.982 58.200 0.223 0.000 1.050 24 S CB 1.639 64.947 63.200 0.181 0.000 0.937 24 S HN 0.541 nan 8.310 nan 0.000 0.492 25 N N 1.239 120.089 118.700 0.251 0.000 2.217 25 N HA 0.231 4.971 4.740 -0.000 0.000 0.239 25 N C -1.867 173.671 175.510 0.048 0.000 1.330 25 N CA -0.245 52.907 53.050 0.170 0.000 0.838 25 N CB 0.357 38.951 38.487 0.178 0.000 1.287 25 N HN 0.741 nan 8.380 nan 0.000 0.498 26 Y N 0.505 120.831 120.300 0.043 0.000 2.462 26 Y HA 0.685 5.235 4.550 -0.000 0.000 0.346 26 Y C 0.788 176.698 175.900 0.017 0.000 0.976 26 Y CA -0.970 57.146 58.100 0.027 0.000 1.044 26 Y CB 1.788 40.274 38.460 0.043 0.000 1.230 26 Y HN 0.065 nan 8.280 nan 0.000 0.455 38 P HA 0.340 nan 4.420 nan 0.000 0.276 38 P C -0.153 177.178 177.300 0.051 0.000 1.264 38 P CA 0.072 63.156 63.100 -0.027 0.000 0.769 38 P CB 0.794 32.412 31.700 -0.137 0.000 0.840 39 E N 1.477 121.711 120.200 0.055 0.000 2.447 39 E HA -0.003 4.347 4.350 -0.000 0.000 0.259 39 E C 0.321 176.949 176.600 0.046 0.000 1.196 39 E CA -0.248 56.184 56.400 0.053 0.000 0.995 39 E CB 0.468 30.195 29.700 0.045 0.000 0.974 39 E HN 0.463 nan 8.360 nan 0.000 0.465 40 E N 1.771 121.948 120.200 -0.040 0.000 2.465 40 E HA 0.034 4.383 4.350 -0.000 0.000 0.260 40 E C -2.157 174.286 176.600 -0.263 0.000 0.980 40 E CA -1.230 55.055 56.400 -0.193 0.000 0.927 40 E CB -0.085 29.574 29.700 -0.068 0.000 0.934 40 E HN 0.187 nan 8.360 nan 0.000 0.459 41 P HA -0.018 nan 4.420 nan 0.000 0.267 41 P C -0.542 176.637 177.300 -0.201 0.000 1.205 41 P CA -0.022 62.800 63.100 -0.463 0.000 0.765 41 P CB 0.498 31.743 31.700 -0.759 0.000 0.828 42 V N 5.261 125.128 119.914 -0.079 0.000 2.508 42 V HA 0.106 4.226 4.120 -0.000 0.000 0.281 42 V C 0.344 176.399 176.094 -0.065 0.000 1.041 42 V CA 0.214 62.474 62.300 -0.066 0.000 1.016 42 V CB 0.367 32.190 31.823 -0.001 0.000 0.984 42 V HN 0.338 nan 8.190 nan 0.000 0.478 43 L N 6.886 128.043 121.223 -0.109 0.000 2.365 43 L HA 0.771 5.111 4.340 -0.000 0.000 0.273 43 L C -0.481 176.367 176.870 -0.036 0.000 1.000 43 L CA -0.155 54.619 54.840 -0.110 0.000 0.819 43 L CB 1.565 43.571 42.059 -0.090 0.000 1.284 43 L HN 0.681 nan 8.230 nan 0.000 0.418 44 F N 1.837 121.732 119.950 -0.092 0.000 2.685 44 F HA 0.874 5.400 4.527 -0.000 0.000 0.315 44 F C -1.191 174.539 175.800 -0.116 0.000 1.126 44 F CA -1.249 56.688 58.000 -0.105 0.000 0.950 44 F CB 1.166 40.140 39.000 -0.043 0.000 1.360 44 F HN 0.207 nan 8.300 nan 0.000 0.469 45 I N 1.036 121.683 120.570 0.129 0.000 2.828 45 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 45 I C -1.148 175.030 176.117 0.101 0.000 1.101 45 I CA -1.044 60.228 61.300 -0.047 0.000 1.031 45 I CB 2.686 40.536 38.000 -0.251 0.000 1.231 45 I HN 0.568 nan 8.210 nan 0.000 0.427 46 K N 4.476 124.889 120.400 0.020 0.000 2.345 46 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 46 K C -2.646 173.930 176.600 -0.040 0.000 0.934 46 K CA -1.617 54.676 56.287 0.009 0.000 0.801 46 K CB 2.084 34.585 32.500 0.002 0.000 1.137 46 K HN 0.158 nan 8.250 nan 0.000 0.424 47 P HA -0.023 nan 4.420 nan 0.000 0.277 47 P C 0.167 177.445 177.300 -0.036 0.000 1.276 47 P CA -0.369 62.709 63.100 -0.037 0.000 0.788 47 P CB 0.485 32.168 31.700 -0.028 0.000 1.114 48 E N -1.449 118.741 120.200 -0.016 0.000 2.204 48 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 48 E C 1.289 177.886 176.600 -0.005 0.000 0.989 48 E CA 1.207 57.607 56.400 0.001 0.000 0.824 48 E CB -1.004 28.707 29.700 0.018 0.000 0.756 48 E HN 0.218 nan 8.360 nan 0.000 0.477 49 T N -0.720 113.826 114.554 -0.013 0.000 3.163 49 T HA 0.180 4.530 4.350 -0.000 0.000 0.260 49 T C 1.165 175.840 174.700 -0.042 0.000 1.156 49 T CA 0.825 62.918 62.100 -0.012 0.000 1.072 49 T CB -0.126 68.739 68.868 -0.005 0.000 0.937 49 T HN 0.377 nan 8.240 nan 0.000 0.528 50 A N 0.022 122.794 122.820 -0.080 0.000 2.382 50 A HA 0.484 4.804 4.320 -0.000 0.000 0.228 50 A C 0.554 178.038 177.584 -0.167 0.000 1.217 50 A CA -0.300 51.649 52.037 -0.146 0.000 0.923 50 A CB 0.260 19.143 19.000 -0.196 0.000 0.979 50 A HN 0.468 nan 8.150 nan 0.000 0.515 51 L N 0.912 122.041 121.223 -0.156 0.000 2.371 51 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 51 L C 0.145 176.863 176.870 -0.253 0.000 1.124 51 L CA -0.380 54.276 54.840 -0.306 0.000 0.816 51 L CB 1.097 42.931 42.059 -0.375 0.000 1.129 51 L HN 0.585 nan 8.230 nan 0.000 0.448 52 C N -0.518 118.566 119.300 -0.361 0.000 3.303 52 C HA 0.296 4.756 4.460 -0.000 0.000 0.340 52 C C -0.704 174.277 174.990 -0.015 0.000 1.274 52 C CA -1.292 57.682 59.018 -0.074 0.000 1.234 52 C CB 1.286 29.015 27.740 -0.017 0.000 1.532 52 C HN 0.787 nan 8.230 nan 0.000 0.483 53 D N 0.909 121.431 120.400 0.203 0.000 2.434 53 D HA 0.128 4.768 4.640 -0.000 0.000 0.252 53 D C 0.671 177.016 176.300 0.076 0.000 1.185 53 D CA 0.014 54.141 54.000 0.213 0.000 0.886 53 D CB 1.082 41.981 40.800 0.165 0.000 1.148 53 D HN 0.709 nan 8.370 nan 0.000 0.483 54 L N 5.007 126.259 121.223 0.048 0.000 2.395 54 L HA 0.070 4.410 4.340 -0.000 0.000 0.218 54 L C 1.885 178.754 176.870 -0.001 0.000 1.130 54 L CA 1.106 55.947 54.840 0.002 0.000 0.826 54 L CB -0.072 41.971 42.059 -0.025 0.000 0.941 54 L HN 0.348 nan 8.230 nan 0.000 0.451 55 R N -0.775 119.724 120.500 -0.002 0.000 2.323 55 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 55 R C 0.311 176.601 176.300 -0.017 0.000 0.988 55 R CA 0.251 56.333 56.100 -0.030 0.000 1.041 55 R CB -0.032 30.231 30.300 -0.062 0.000 0.926 55 R HN 0.518 nan 8.270 nan 0.000 0.476 56 Q N 0.388 120.187 119.800 -0.001 0.000 2.306 56 Q HA 0.338 4.678 4.340 -0.000 0.000 0.269 56 Q C -2.478 173.524 176.000 0.003 0.000 1.053 56 Q CA -2.480 53.322 55.803 -0.002 0.000 0.879 56 Q CB 1.632 30.372 28.738 0.003 0.000 1.344 56 Q HN -0.080 nan 8.270 nan 0.000 0.464 57 P HA 0.013 nan 4.420 nan 0.000 0.266 57 P C -0.799 176.509 177.300 0.014 0.000 1.215 57 P CA 0.435 63.539 63.100 0.006 0.000 0.763 57 P CB 0.280 31.981 31.700 0.001 0.000 0.806 58 L N 2.842 124.078 121.223 0.021 0.000 2.360 58 L HA 0.338 4.678 4.340 -0.000 0.000 0.276 58 L C 1.076 177.971 176.870 0.042 0.000 1.121 58 L CA -0.491 54.368 54.840 0.032 0.000 0.845 58 L CB 0.326 42.408 42.059 0.039 0.000 1.143 58 L HN 0.363 nan 8.230 nan 0.000 0.452 59 A N 6.270 129.119 122.820 0.048 0.000 2.289 59 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 59 A C -0.249 177.387 177.584 0.087 0.000 1.208 59 A CA -0.516 51.554 52.037 0.056 0.000 0.845 59 A CB 0.400 19.430 19.000 0.050 0.000 1.125 59 A HN 0.747 nan 8.150 nan 0.000 0.517 60 I N 0.130 120.747 120.570 0.079 0.000 2.846 60 I HA 0.761 4.931 4.170 -0.000 0.000 0.307 60 I C -2.685 173.455 176.117 0.039 0.000 1.053 60 I CA -2.741 58.613 61.300 0.091 0.000 1.050 60 I CB 1.506 39.553 38.000 0.079 0.000 1.239 60 I HN 0.316 nan 8.210 nan 0.000 0.439 61 P HA 0.330 nan 4.420 nan 0.000 0.274 61 P C -0.238 177.083 177.300 0.035 0.000 1.260 61 P CA -0.374 62.707 63.100 -0.031 0.000 0.793 61 P CB 0.841 32.399 31.700 -0.237 0.000 1.048 62 S N -1.611 114.151 115.700 0.104 0.000 2.692 62 S HA 0.058 4.528 4.470 -0.000 0.000 0.269 62 S C 0.028 174.647 174.600 0.032 0.000 1.080 62 S CA -0.002 58.231 58.200 0.055 0.000 1.058 62 S CB 0.095 63.314 63.200 0.032 0.000 0.982 62 S HN 0.442 nan 8.310 nan 0.000 0.534 63 D N 0.792 121.218 120.400 0.043 0.000 2.722 63 D HA 0.378 5.018 4.640 -0.000 0.000 0.239 63 D C -0.571 175.393 176.300 -0.560 0.000 1.249 63 D CA 0.042 53.908 54.000 -0.223 0.000 0.830 63 D CB -0.057 40.555 40.800 -0.313 0.000 1.025 63 D HN 0.287 nan 8.370 nan 0.000 0.486 64 F N -0.496 119.384 119.950 -0.117 0.000 2.936 64 F HA 0.352 4.879 4.527 -0.000 0.000 0.334 64 F C 1.389 177.103 175.800 -0.144 0.000 1.170 64 F CA -0.306 57.609 58.000 -0.141 0.000 1.104 64 F CB 0.768 39.647 39.000 -0.202 0.000 1.216 64 F HN 0.094 nan 8.300 nan 0.000 0.518 65 G N 0.574 109.377 108.800 0.005 0.000 2.545 65 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.216 65 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.216 65 G C -0.224 174.656 174.900 -0.032 0.000 1.314 65 G CA -0.479 44.604 45.100 -0.028 0.000 0.906 65 G HN 0.307 nan 8.290 nan 0.000 0.563 66 S N -1.276 114.394 115.700 -0.050 0.000 2.558 66 S HA 0.426 4.896 4.470 -0.000 0.000 0.288 66 S C 0.299 174.870 174.600 -0.048 0.000 1.318 66 S CA 0.362 58.543 58.200 -0.032 0.000 1.056 66 S CB 0.401 63.566 63.200 -0.059 0.000 0.853 66 S HN 1.544 nan 8.310 nan 0.000 0.505 67 V N 6.439 126.383 119.914 0.050 0.000 2.444 67 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 67 V C -0.212 176.013 176.094 0.217 0.000 1.022 67 V CA -0.690 61.646 62.300 0.059 0.000 0.850 67 V CB 1.225 33.069 31.823 0.035 0.000 0.992 67 V HN 0.939 nan 8.190 nan 0.000 0.426 68 H N 3.046 122.083 119.070 -0.055 0.000 2.533 68 H HA 0.585 5.141 4.556 -0.000 0.000 0.343 68 H C -0.735 174.564 175.328 -0.048 0.000 1.160 68 H CA -0.794 55.177 56.048 -0.129 0.000 1.218 68 H CB 2.081 31.746 29.762 -0.162 0.000 1.566 68 H HN 0.897 nan 8.280 nan 0.000 0.522 69 H N -0.747 118.369 119.070 0.076 0.000 2.472 69 H HA 0.411 4.967 4.556 -0.000 0.000 0.338 69 H C -0.907 174.439 175.328 0.030 0.000 1.133 69 H CA -1.014 55.060 56.048 0.042 0.000 1.216 69 H CB 1.149 30.913 29.762 0.003 0.000 1.497 69 H HN 0.534 nan 8.280 nan 0.000 0.500 70 E N 2.696 123.035 120.200 0.233 0.000 2.460 70 E HA 0.203 4.553 4.350 -0.000 0.000 0.249 70 E C -1.094 175.559 176.600 0.088 0.000 0.962 70 E CA -0.784 55.709 56.400 0.156 0.000 0.787 70 E CB 2.502 32.276 29.700 0.123 0.000 1.341 70 E HN 0.530 nan 8.360 nan 0.000 0.407 71 V N 3.640 123.584 119.914 0.050 0.000 2.485 71 V HA 0.078 4.198 4.120 -0.000 0.000 0.287 71 V C -0.454 175.626 176.094 -0.023 0.000 1.022 71 V CA 0.837 63.133 62.300 -0.006 0.000 1.067 71 V CB 0.456 32.261 31.823 -0.031 0.000 0.967 71 V HN 0.592 nan 8.190 nan 0.000 0.479 72 E N 4.688 124.878 120.200 -0.016 0.000 2.369 72 E HA 0.416 4.765 4.350 -0.000 0.000 0.270 72 E C -1.342 175.247 176.600 -0.018 0.000 0.909 72 E CA -1.126 55.275 56.400 0.000 0.000 0.775 72 E CB 2.543 32.265 29.700 0.038 0.000 1.270 72 E HN 0.650 nan 8.360 nan 0.000 0.445 73 L N 1.744 122.986 121.223 0.031 0.000 2.319 73 L HA 0.465 4.804 4.340 -0.000 0.000 0.280 73 L C -0.802 176.080 176.870 0.020 0.000 1.099 73 L CA 0.104 54.948 54.840 0.007 0.000 0.828 73 L CB 0.636 42.756 42.059 0.101 0.000 1.150 73 L HN 0.607 nan 8.230 nan 0.000 0.442 74 A N 5.255 128.064 122.820 -0.018 0.000 2.305 74 A HA 0.715 5.035 4.320 -0.000 0.000 0.322 74 A C -0.951 176.716 177.584 0.137 0.000 1.187 74 A CA -0.561 51.520 52.037 0.072 0.000 0.825 74 A CB 1.086 20.142 19.000 0.092 0.000 1.164 74 A HN 0.547 nan 8.150 nan 0.000 0.498 75 V N 3.707 123.625 119.914 0.006 0.000 2.378 75 V HA 0.312 4.432 4.120 -0.000 0.000 0.288 75 V C -0.468 175.390 176.094 -0.394 0.000 1.016 75 V CA -0.512 61.650 62.300 -0.230 0.000 0.840 75 V CB 1.162 32.860 31.823 -0.209 0.000 0.994 75 V HN 0.827 nan 8.190 nan 0.000 0.431 76 L N 6.890 127.677 121.223 -0.727 0.000 2.305 76 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 76 L C -0.312 176.123 176.870 -0.725 0.000 1.085 76 L CA 0.364 54.600 54.840 -1.006 0.000 0.813 76 L CB 0.819 41.892 42.059 -1.645 0.000 1.157 76 L HN 0.509 nan 8.230 nan 0.000 0.436 77 I N 4.873 125.076 120.570 -0.610 0.000 2.336 77 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 77 I C 1.128 176.932 176.117 -0.522 0.000 0.991 77 I CA -0.214 60.818 61.300 -0.447 0.000 1.227 77 I CB 1.692 39.529 38.000 -0.272 0.000 1.366 77 I HN 0.817 nan 8.210 nan 0.000 0.466 78 G N 4.646 113.208 108.800 -0.397 0.000 2.986 78 G HA2 0.515 4.475 3.960 -0.000 0.000 0.213 78 G HA3 0.515 4.475 3.960 -0.000 0.000 0.213 78 G C 0.334 175.246 174.900 0.019 0.000 1.156 78 G CA 0.303 45.267 45.100 -0.226 0.000 0.763 78 G HN 0.665 nan 8.290 nan 0.000 0.547 79 A N -0.792 122.001 122.820 -0.045 0.000 2.587 79 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 79 A C -0.229 177.335 177.584 -0.033 0.000 1.087 79 A CA -0.226 51.805 52.037 -0.009 0.000 0.692 79 A CB 0.786 19.784 19.000 -0.003 0.000 1.291 79 A HN 0.319 nan 8.150 nan 0.000 0.407 80 T N 0.969 115.507 114.554 -0.026 0.000 2.870 80 T HA 0.466 4.816 4.350 -0.000 0.000 0.300 80 T C -0.749 173.921 174.700 -0.050 0.000 0.989 80 T CA 0.177 62.257 62.100 -0.034 0.000 1.139 80 T CB -0.566 68.286 68.868 -0.028 0.000 0.920 80 T HN 0.433 nan 8.240 nan 0.000 0.537 81 L N 5.068 126.269 121.223 -0.037 0.000 2.349 81 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 81 L C -0.087 176.769 176.870 -0.023 0.000 0.996 81 L CA -0.519 54.302 54.840 -0.031 0.000 0.825 81 L CB 1.538 43.593 42.059 -0.006 0.000 1.243 81 L HN 0.742 nan 8.230 nan 0.000 0.412 82 R N 3.109 123.584 120.500 -0.040 0.000 2.515 82 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 82 R C -0.535 175.739 176.300 -0.044 0.000 1.046 82 R CA -0.383 55.692 56.100 -0.042 0.000 0.914 82 R CB 0.833 31.104 30.300 -0.049 0.000 1.191 82 R HN 0.460 nan 8.270 nan 0.000 0.435 83 Q N 1.056 120.823 119.800 -0.055 0.000 2.435 83 Q HA -0.214 4.125 4.340 -0.000 0.000 0.286 83 Q C -0.550 175.463 176.000 0.022 0.000 1.229 83 Q CA 1.354 57.126 55.803 -0.051 0.000 0.884 83 Q CB -1.978 26.723 28.738 -0.062 0.000 1.245 83 Q HN 0.758 nan 8.270 nan 0.000 0.488 84 A N 0.473 123.326 122.820 0.055 0.000 2.406 84 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 84 A C 0.976 178.656 177.584 0.161 0.000 1.082 84 A CA 0.577 52.727 52.037 0.187 0.000 0.786 84 A CB 0.373 19.459 19.000 0.142 0.000 1.029 84 A HN 0.454 nan 8.150 nan 0.000 0.495 85 T N -1.091 113.568 114.554 0.175 0.000 2.927 85 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 85 T C 0.711 175.362 174.700 -0.082 0.000 0.998 85 T CA -0.139 61.913 62.100 -0.081 0.000 1.019 85 T CB 1.161 69.819 68.868 -0.351 0.000 1.061 85 T HN 0.563 nan 8.240 nan 0.000 0.518 86 E N 0.174 120.335 120.200 -0.064 0.000 2.147 86 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 86 E C 2.017 178.587 176.600 -0.050 0.000 1.005 86 E CA 1.341 57.722 56.400 -0.032 0.000 0.810 86 E CB -0.091 29.596 29.700 -0.021 0.000 0.736 86 E HN 0.638 nan 8.360 nan 0.000 0.460 87 E N -0.649 119.475 120.200 -0.127 0.000 2.152 87 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 87 E C 1.907 178.479 176.600 -0.047 0.000 0.983 87 E CA 0.760 57.096 56.400 -0.106 0.000 0.818 87 E CB -0.173 29.442 29.700 -0.142 0.000 0.758 87 E HN 0.477 nan 8.360 nan 0.000 0.467 88 H N 0.096 119.167 119.070 0.001 0.000 2.321 88 H HA -0.058 4.497 4.556 -0.000 0.000 0.300 88 H C 2.360 177.683 175.328 -0.008 0.000 1.087 88 H CA 1.076 57.121 56.048 -0.004 0.000 1.319 88 H CB -0.653 29.105 29.762 -0.008 0.000 1.379 88 H HN -0.029 nan 8.280 nan 0.000 0.501 89 V N 1.626 121.609 119.914 0.114 0.000 2.214 89 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 89 V C 2.653 178.766 176.094 0.031 0.000 1.051 89 V CA 2.145 64.477 62.300 0.053 0.000 1.003 89 V CB -0.496 31.351 31.823 0.040 0.000 0.635 89 V HN 0.371 nan 8.190 nan 0.000 0.447 90 R N 0.023 120.543 120.500 0.032 0.000 2.140 90 R HA -0.239 4.101 4.340 -0.000 0.000 0.250 90 R C 2.380 178.700 176.300 0.033 0.000 1.150 90 R CA 1.709 57.830 56.100 0.036 0.000 0.966 90 R CB -0.470 29.851 30.300 0.035 0.000 0.869 90 R HN 0.367 nan 8.270 nan 0.000 0.445 91 K N 0.489 120.913 120.400 0.040 0.000 2.432 91 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 91 K C 1.345 177.960 176.600 0.025 0.000 1.038 91 K CA 1.118 57.431 56.287 0.042 0.000 0.986 91 K CB 0.285 32.823 32.500 0.063 0.000 0.782 91 K HN 0.202 nan 8.250 nan 0.000 0.485 92 A N 1.072 123.896 122.820 0.007 0.000 2.167 92 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 92 A C 0.972 178.497 177.584 -0.098 0.000 1.198 92 A CA -0.366 51.653 52.037 -0.030 0.000 0.863 92 A CB -0.091 18.895 19.000 -0.024 0.000 0.904 92 A HN 0.311 nan 8.150 nan 0.000 0.484 93 I N -1.712 118.790 120.570 -0.113 0.000 2.587 93 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 93 I C 0.950 176.917 176.117 -0.249 0.000 1.134 93 I CA 0.183 61.346 61.300 -0.229 0.000 1.410 93 I CB 0.874 38.730 38.000 -0.240 0.000 1.392 93 I HN 0.054 nan 8.210 nan 0.000 0.545 94 A N 5.031 127.634 122.820 -0.361 0.000 2.095 94 A HA 0.599 4.919 4.320 -0.000 0.000 0.212 94 A C 1.063 178.472 177.584 -0.291 0.000 1.162 94 A CA 0.691 52.549 52.037 -0.299 0.000 0.753 94 A CB -0.077 18.655 19.000 -0.448 0.000 0.840 94 A HN 1.062 nan 8.150 nan 0.000 0.468 95 G N -2.461 106.042 108.800 -0.495 0.000 2.356 95 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 95 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 95 G C -1.702 172.902 174.900 -0.494 0.000 1.423 95 G CA -0.663 44.238 45.100 -0.331 0.000 0.806 95 G HN 0.103 nan 8.290 nan 0.000 0.527 96 Y N -0.865 119.521 120.300 0.143 0.000 2.536 96 Y HA 0.844 5.394 4.550 -0.000 0.000 0.347 96 Y C 0.756 176.812 175.900 0.260 0.000 1.000 96 Y CA 0.033 58.220 58.100 0.145 0.000 1.051 96 Y CB 2.695 41.027 38.460 -0.213 0.000 1.259 96 Y HN 1.088 nan 8.280 nan 0.000 0.468 97 G N -0.173 108.665 108.800 0.063 0.000 2.550 97 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 97 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 97 G C -1.893 172.492 174.900 -0.859 0.000 1.402 97 G CA -0.819 43.959 45.100 -0.537 0.000 0.784 97 G HN 0.637 nan 8.290 nan 0.000 0.482 98 V N -1.815 117.545 119.914 -0.923 0.000 2.732 98 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 98 V C 0.482 176.401 176.094 -0.291 0.000 1.053 98 V CA -0.282 61.687 62.300 -0.552 0.000 0.957 98 V CB 0.815 32.419 31.823 -0.366 0.000 1.018 98 V HN 1.916 nan 8.190 nan 0.000 0.452 99 A N 2.810 125.526 122.820 -0.173 0.000 2.564 99 A HA 0.932 5.252 4.320 -0.000 0.000 0.288 99 A C -1.686 175.863 177.584 -0.058 0.000 1.164 99 A CA -0.725 51.243 52.037 -0.116 0.000 0.712 99 A CB 1.790 20.732 19.000 -0.096 0.000 1.303 99 A HN 0.782 nan 8.150 nan 0.000 0.418 100 L N 1.139 122.338 121.223 -0.041 0.000 2.349 100 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 100 L C -0.835 176.044 176.870 0.015 0.000 0.996 100 L CA -0.111 54.730 54.840 0.003 0.000 0.825 100 L CB 1.624 43.689 42.059 0.010 0.000 1.243 100 L HN 0.717 nan 8.230 nan 0.000 0.412 101 D N 4.239 124.674 120.400 0.059 0.000 2.563 101 D HA 0.170 4.810 4.640 -0.000 0.000 0.222 101 D C -0.557 175.797 176.300 0.091 0.000 1.145 101 D CA -0.389 53.662 54.000 0.085 0.000 1.001 101 D CB 0.057 40.946 40.800 0.148 0.000 1.049 101 D HN 0.148 nan 8.370 nan 0.000 0.515 102 L N 2.545 123.800 121.223 0.053 0.000 2.477 102 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 102 L C 1.063 178.052 176.870 0.198 0.000 1.157 102 L CA 0.312 55.234 54.840 0.137 0.000 0.889 102 L CB 0.832 42.985 42.059 0.157 0.000 1.158 102 L HN 0.337 nan 8.230 nan 0.000 0.473 103 T N 3.147 117.839 114.554 0.229 0.000 2.900 103 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 103 T C -0.454 174.289 174.700 0.071 0.000 1.044 103 T CA -0.863 61.346 62.100 0.181 0.000 0.995 103 T CB 0.859 69.714 68.868 -0.023 0.000 1.072 103 T HN 0.322 nan 8.240 nan 0.000 0.473 104 L N 4.874 126.074 121.223 -0.039 0.000 2.302 104 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 104 L C 1.804 178.532 176.870 -0.235 0.000 1.090 104 L CA -1.075 53.643 54.840 -0.205 0.000 0.866 104 L CB 0.622 42.497 42.059 -0.306 0.000 1.244 104 L HN 0.633 nan 8.230 nan 0.000 0.435 105 R N 1.157 121.466 120.500 -0.319 0.000 2.091 105 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 105 R C 1.110 177.242 176.300 -0.280 0.000 1.136 105 R CA 1.301 57.162 56.100 -0.398 0.000 0.959 105 R CB -0.134 29.744 30.300 -0.705 0.000 0.856 105 R HN 0.603 nan 8.270 nan 0.000 0.437 106 D N -0.069 120.203 120.400 -0.213 0.000 2.218 106 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 106 D C 1.859 178.083 176.300 -0.125 0.000 0.976 106 D CA 0.667 54.581 54.000 -0.144 0.000 0.853 106 D CB 0.091 40.831 40.800 -0.100 0.000 0.939 106 D HN 0.037 nan 8.370 nan 0.000 0.481 107 V N 0.089 119.922 119.914 -0.137 0.000 2.599 107 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 107 V C 2.395 178.385 176.094 -0.174 0.000 1.046 107 V CA 0.894 63.127 62.300 -0.112 0.000 1.065 107 V CB -0.362 31.410 31.823 -0.086 0.000 0.703 107 V HN 0.123 nan 8.190 nan 0.000 0.464 108 Q N 0.501 120.139 119.800 -0.271 0.000 2.119 108 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 108 Q C 2.262 178.057 176.000 -0.342 0.000 0.972 108 Q CA 1.659 57.202 55.803 -0.432 0.000 0.847 108 Q CB -0.313 28.061 28.738 -0.607 0.000 0.903 108 Q HN 0.670 nan 8.270 nan 0.000 0.433 109 G N 1.298 109.950 108.800 -0.247 0.000 2.440 109 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 109 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 109 G C 0.628 175.462 174.900 -0.109 0.000 1.154 109 G CA 0.381 45.381 45.100 -0.167 0.000 0.767 109 G HN 0.222 nan 8.290 nan 0.000 0.552 113 K N 1.722 122.143 120.400 0.035 0.000 2.209 113 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 113 K C 1.650 178.273 176.600 0.038 0.000 1.048 113 K CA 1.675 57.980 56.287 0.030 0.000 0.940 113 K CB -0.148 32.356 32.500 0.008 0.000 0.729 113 K HN 0.339 nan 8.250 nan 0.000 0.451 114 A N -0.579 122.268 122.820 0.044 0.000 2.267 114 A HA 0.361 4.681 4.320 -0.000 0.000 0.213 114 A C 1.124 178.744 177.584 0.061 0.000 1.192 114 A CA 0.501 52.565 52.037 0.045 0.000 0.851 114 A CB -0.252 18.770 19.000 0.037 0.000 0.881 114 A HN 0.267 nan 8.150 nan 0.000 0.494 115 G N -0.053 108.799 108.800 0.087 0.000 2.295 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.287 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.287 115 G C -0.070 174.886 174.900 0.093 0.000 1.055 115 G CA 0.560 45.717 45.100 0.094 0.000 0.922 115 G HN 0.652 nan 8.290 nan 0.000 0.503 116 Q N -0.818 119.054 119.800 0.121 0.000 2.286 116 Q HA 0.554 4.894 4.340 -0.000 0.000 0.250 116 Q C -2.300 173.802 176.000 0.170 0.000 1.021 116 Q CA -1.973 53.897 55.803 0.112 0.000 0.930 116 Q CB 1.008 29.799 28.738 0.088 0.000 1.266 116 Q HN 0.204 nan 8.270 nan 0.000 0.491 117 P HA -0.024 nan 4.420 nan 0.000 0.271 117 P C -0.554 176.912 177.300 0.277 0.000 1.216 117 P CA -0.070 63.126 63.100 0.161 0.000 0.771 117 P CB 0.325 32.085 31.700 0.100 0.000 0.864 118 W N 1.208 122.484 121.300 -0.041 0.000 2.937 118 W HA 0.028 4.688 4.660 -0.000 0.000 0.245 118 W C 1.652 178.112 176.519 -0.098 0.000 1.306 118 W CA 0.301 57.585 57.345 -0.101 0.000 1.470 118 W CB -0.959 28.381 29.460 -0.199 0.000 1.132 118 W HN 0.501 nan 8.180 nan 0.000 0.675 119 E N 0.569 120.866 120.200 0.162 0.000 2.114 119 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 119 E C 1.831 178.472 176.600 0.067 0.000 1.008 119 E CA 1.826 58.281 56.400 0.091 0.000 0.810 119 E CB -0.205 29.538 29.700 0.072 0.000 0.739 119 E HN 0.153 nan 8.360 nan 0.000 0.456 120 K N -1.097 119.335 120.400 0.053 0.000 2.439 120 K HA 0.056 4.376 4.320 -0.000 0.000 0.197 120 K C 1.364 177.964 176.600 -0.000 0.000 1.041 120 K CA 0.789 57.088 56.287 0.020 0.000 0.970 120 K CB 0.329 32.838 32.500 0.015 0.000 0.773 120 K HN 0.105 nan 8.250 nan 0.000 0.479 121 A N -0.036 122.786 122.820 0.003 0.000 2.211 121 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 121 A C 1.516 179.147 177.584 0.079 0.000 1.250 121 A CA 0.056 52.074 52.037 -0.032 0.000 0.935 121 A CB 0.522 19.402 19.000 -0.201 0.000 0.982 121 A HN -0.073 nan 8.150 nan 0.000 0.490 122 K N -0.777 119.626 120.400 0.005 0.000 2.412 122 K HA 0.386 4.706 4.320 -0.000 0.000 0.202 122 K C 0.833 177.374 176.600 -0.098 0.000 1.102 122 K CA 0.892 57.123 56.287 -0.094 0.000 1.027 122 K CB 1.001 33.261 32.500 -0.399 0.000 0.931 122 K HN 0.325 nan 8.250 nan 0.000 0.557 123 A N 1.318 124.117 122.820 -0.036 0.000 2.606 123 A HA 0.265 4.585 4.320 -0.000 0.000 0.290 123 A C 0.300 177.806 177.584 -0.129 0.000 1.174 123 A CA -0.625 51.352 52.037 -0.100 0.000 0.958 123 A CB -0.457 18.541 19.000 -0.003 0.000 1.194 123 A HN 0.165 nan 8.150 nan 0.000 0.526 124 F N -0.755 119.141 119.950 -0.090 0.000 2.472 124 F HA 0.501 5.028 4.527 -0.000 0.000 0.312 124 F C -0.139 175.611 175.800 -0.084 0.000 1.256 124 F CA -1.526 56.401 58.000 -0.123 0.000 1.275 124 F CB -0.284 38.590 39.000 -0.210 0.000 1.228 124 F HN -0.025 nan 8.300 nan 0.000 0.567 125 D N 1.298 121.758 120.400 0.100 0.000 2.493 125 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 125 D C 0.154 176.449 176.300 -0.009 0.000 1.142 125 D CA 0.879 54.894 54.000 0.025 0.000 0.872 125 D CB -0.196 40.644 40.800 0.067 0.000 1.173 125 D HN 0.609 nan 8.370 nan 0.000 0.467 126 N N 1.023 119.669 118.700 -0.090 0.000 2.740 126 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 126 N C 0.213 175.604 175.510 -0.198 0.000 1.062 126 N CA 0.943 53.937 53.050 -0.093 0.000 0.704 126 N CB -1.564 36.924 38.487 0.003 0.000 0.968 126 N HN 0.437 nan 8.380 nan 0.000 0.547 127 S N -2.479 112.930 115.700 -0.484 0.000 2.634 127 S HA 0.249 4.718 4.470 -0.000 0.000 0.221 127 S C 0.680 175.057 174.600 -0.371 0.000 0.952 127 S CA -0.028 57.696 58.200 -0.792 0.000 0.930 127 S CB 0.376 62.528 63.200 -1.747 0.000 0.780 127 S HN 0.505 nan 8.310 nan 0.000 0.498 128 C N 2.768 121.922 119.300 -0.243 0.000 3.418 128 C HA 0.538 4.998 4.460 -0.000 0.000 0.238 128 C C -3.160 171.725 174.990 -0.174 0.000 1.205 128 C CA -1.992 56.925 59.018 -0.169 0.000 1.376 128 C CB -0.297 27.347 27.740 -0.160 0.000 1.826 128 C HN 0.274 nan 8.230 nan 0.000 0.513 129 P HA 0.387 nan 4.420 nan 0.000 0.271 129 P C -0.804 176.414 177.300 -0.135 0.000 1.226 129 P CA 0.195 63.228 63.100 -0.111 0.000 0.765 129 P CB 0.719 32.389 31.700 -0.050 0.000 0.835 130 L N 2.479 123.602 121.223 -0.168 0.000 2.354 130 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 130 L C 0.588 177.382 176.870 -0.127 0.000 1.005 130 L CA -0.199 54.529 54.840 -0.187 0.000 0.819 130 L CB 1.924 43.836 42.059 -0.244 0.000 1.311 130 L HN 0.322 nan 8.230 nan 0.000 0.423 131 S N 0.111 115.668 115.700 -0.239 0.000 2.707 131 S HA 0.794 5.264 4.470 -0.000 0.000 0.276 131 S C 0.297 174.668 174.600 -0.382 0.000 1.179 131 S CA -0.338 57.742 58.200 -0.199 0.000 0.992 131 S CB 1.137 64.298 63.200 -0.065 0.000 1.030 131 S HN 0.785 nan 8.310 nan 0.000 0.554 132 G N -0.589 108.032 108.800 -0.297 0.000 2.636 132 G HA2 0.450 4.410 3.960 -0.000 0.000 0.246 132 G HA3 0.450 4.410 3.960 -0.000 0.000 0.246 132 G C -1.019 173.786 174.900 -0.159 0.000 1.216 132 G CA -0.671 44.209 45.100 -0.368 0.000 0.854 132 G HN 0.516 nan 8.290 nan 0.000 0.572 133 F N -0.375 119.612 119.950 0.063 0.000 2.421 133 F HA 0.416 4.943 4.527 -0.000 0.000 0.337 133 F C 0.778 176.702 175.800 0.208 0.000 1.105 133 F CA -0.454 57.620 58.000 0.123 0.000 1.049 133 F CB 1.747 40.733 39.000 -0.022 0.000 1.139 133 F HN 0.107 nan 8.300 nan 0.000 0.479 134 I N 5.363 126.196 120.570 0.438 0.000 2.325 134 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 134 I C -2.186 174.128 176.117 0.328 0.000 1.019 134 I CA -2.037 59.463 61.300 0.333 0.000 1.302 134 I CB 1.036 39.217 38.000 0.300 0.000 1.401 134 I HN 0.261 nan 8.210 nan 0.000 0.485 135 P HA -0.085 nan 4.420 nan 0.000 0.261 135 P C 0.465 177.913 177.300 0.247 0.000 1.173 135 P CA 0.258 63.479 63.100 0.201 0.000 0.760 135 P CB 0.799 32.601 31.700 0.170 0.000 0.783 136 A N 5.186 128.124 122.820 0.196 0.000 1.870 136 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 136 A C 2.178 179.936 177.584 0.292 0.000 1.224 136 A CA 2.777 54.983 52.037 0.282 0.000 0.650 136 A CB -1.789 17.301 19.000 0.150 0.000 0.836 136 A HN 0.554 nan 8.150 nan 0.000 0.454 137 A N -0.810 122.126 122.820 0.193 0.000 1.972 137 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 137 A C 1.828 179.506 177.584 0.156 0.000 1.169 137 A CA 1.596 53.727 52.037 0.156 0.000 0.635 137 A CB -0.521 18.544 19.000 0.109 0.000 0.810 137 A HN 0.692 nan 8.150 nan 0.000 0.446 138 E N -1.596 118.708 120.200 0.172 0.000 2.482 138 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 138 E C -0.363 176.331 176.600 0.158 0.000 1.047 138 E CA -0.367 56.117 56.400 0.140 0.000 0.869 138 E CB -0.071 29.709 29.700 0.134 0.000 0.836 138 E HN 0.600 nan 8.360 nan 0.000 0.520 139 F N 3.265 123.259 119.950 0.073 0.000 2.487 139 F HA 0.005 4.532 4.527 -0.000 0.000 0.364 139 F C 0.462 176.254 175.800 -0.013 0.000 1.126 139 F CA -0.445 57.575 58.000 0.033 0.000 1.135 139 F CB 0.310 39.335 39.000 0.043 0.000 1.127 139 F HN -0.259 nan 8.300 nan 0.000 0.559 140 T N 3.336 117.593 114.554 -0.495 0.000 2.817 140 T HA 0.738 5.088 4.350 -0.000 0.000 0.293 140 T C 0.341 174.605 174.700 -0.728 0.000 0.964 140 T CA 0.111 61.960 62.100 -0.419 0.000 1.085 140 T CB 1.015 69.715 68.868 -0.281 0.000 0.921 140 T HN 1.370 nan 8.240 nan 0.000 0.502 141 G N 1.831 110.372 108.800 -0.432 0.000 2.422 141 G HA2 0.168 4.128 3.960 -0.000 0.000 0.607 141 G HA3 0.168 4.128 3.960 -0.000 0.000 0.607 141 G C -1.610 173.230 174.900 -0.100 0.000 1.270 141 G CA -0.487 44.403 45.100 -0.350 0.000 0.992 141 G HN 0.985 nan 8.290 nan 0.000 0.499 142 D N 0.187 120.625 120.400 0.063 0.000 2.381 142 D HA 0.649 5.288 4.640 -0.000 0.000 0.235 142 D C -1.088 175.359 176.300 0.245 0.000 1.068 142 D CA -2.210 51.884 54.000 0.156 0.000 0.832 142 D CB 2.007 42.844 40.800 0.062 0.000 1.101 142 D HN -0.002 nan 8.370 nan 0.000 0.515 143 P HA -0.170 nan 4.420 nan 0.000 0.216 143 P C 0.779 178.032 177.300 -0.078 0.000 1.150 143 P CA 1.086 64.001 63.100 -0.309 0.000 0.843 143 P CB 0.336 31.615 31.700 -0.701 0.000 0.787 144 Q N -1.019 118.777 119.800 -0.007 0.000 2.365 144 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 144 Q C 0.014 176.036 176.000 0.038 0.000 0.929 144 Q CA 0.387 56.200 55.803 0.018 0.000 0.948 144 Q CB -0.878 27.868 28.738 0.012 0.000 1.043 144 Q HN 0.178 nan 8.270 nan 0.000 0.505 145 N N -0.320 118.419 118.700 0.064 0.000 2.666 145 N HA 0.146 4.886 4.740 -0.000 0.000 0.253 145 N C -1.412 174.155 175.510 0.094 0.000 1.621 145 N CA 0.032 53.123 53.050 0.067 0.000 0.785 145 N CB 0.545 39.057 38.487 0.041 0.000 1.332 145 N HN -0.080 nan 8.380 nan 0.000 0.514 146 T N 0.389 115.025 114.554 0.136 0.000 2.856 146 T HA 0.322 4.671 4.350 -0.000 0.000 0.283 146 T C -0.031 174.765 174.700 0.160 0.000 1.008 146 T CA -0.139 62.067 62.100 0.176 0.000 0.997 146 T CB 1.836 70.891 68.868 0.311 0.000 0.992 146 T HN 0.018 nan 8.240 nan 0.000 0.454 147 T N 3.536 118.166 114.554 0.126 0.000 2.884 147 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 147 T C -0.230 174.565 174.700 0.158 0.000 0.998 147 T CA -0.370 61.796 62.100 0.110 0.000 1.124 147 T CB 0.171 69.073 68.868 0.058 0.000 0.931 147 T HN 0.278 nan 8.240 nan 0.000 0.531 148 L N 2.951 124.250 121.223 0.127 0.000 2.386 148 L HA 0.672 5.011 4.340 -0.000 0.000 0.271 148 L C -0.101 176.809 176.870 0.065 0.000 0.993 148 L CA -0.610 54.302 54.840 0.119 0.000 0.819 148 L CB 1.969 44.071 42.059 0.072 0.000 1.294 148 L HN 0.886 nan 8.230 nan 0.000 0.414 149 S N 3.455 119.195 115.700 0.066 0.000 2.570 149 S HA 0.806 5.276 4.470 -0.000 0.000 0.270 149 S C -1.349 173.256 174.600 0.007 0.000 1.149 149 S CA -0.815 57.402 58.200 0.029 0.000 0.837 149 S CB 2.459 65.680 63.200 0.035 0.000 1.124 149 S HN 0.544 nan 8.310 nan 0.000 0.465 150 L N 1.854 123.058 121.223 -0.032 0.000 2.661 150 L HA 0.647 4.987 4.340 -0.000 0.000 0.263 150 L C -0.691 176.120 176.870 -0.099 0.000 0.956 150 L CA 0.068 54.857 54.840 -0.085 0.000 0.918 150 L CB 1.837 43.790 42.059 -0.177 0.000 1.280 150 L HN 1.097 nan 8.230 nan 0.000 0.416 151 S N 3.408 119.067 115.700 -0.068 0.000 2.608 151 S HA 0.902 5.372 4.470 -0.000 0.000 0.291 151 S C -0.717 173.843 174.600 -0.067 0.000 1.146 151 S CA -0.674 57.495 58.200 -0.052 0.000 1.043 151 S CB 2.124 65.312 63.200 -0.020 0.000 1.037 151 S HN 0.434 nan 8.310 nan 0.000 0.520 152 V N 3.153 123.041 119.914 -0.044 0.000 2.419 152 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 152 V C -0.446 175.645 176.094 -0.005 0.000 1.017 152 V CA -0.888 61.395 62.300 -0.028 0.000 0.844 152 V CB 0.557 32.373 31.823 -0.012 0.000 1.011 152 V HN 1.049 nan 8.190 nan 0.000 0.429 153 N N 4.016 122.715 118.700 -0.002 0.000 2.754 153 N HA -0.219 4.520 4.740 -0.000 0.000 0.248 153 N C 1.184 176.695 175.510 0.002 0.000 1.093 153 N CA 1.482 54.534 53.050 0.003 0.000 0.699 153 N CB -1.044 37.447 38.487 0.007 0.000 1.016 153 N HN 1.525 nan 8.380 nan 0.000 0.552 154 G N -0.664 108.136 108.800 -0.000 0.000 2.217 154 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 154 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 154 G C -0.185 174.715 174.900 -0.001 0.000 0.990 154 G CA 0.408 45.509 45.100 0.001 0.000 0.627 154 G HN 0.509 nan 8.290 nan 0.000 0.522 155 E N 1.487 121.687 120.200 -0.001 0.000 2.180 155 E HA 0.227 4.576 4.350 -0.000 0.000 0.283 155 E C 0.152 176.749 176.600 -0.005 0.000 1.061 155 E CA -0.293 56.107 56.400 0.000 0.000 0.861 155 E CB 0.465 30.169 29.700 0.006 0.000 1.056 155 E HN 0.221 nan 8.360 nan 0.000 0.407 156 Q N 3.239 123.038 119.800 -0.002 0.000 2.286 156 Q HA 0.022 4.362 4.340 -0.000 0.000 0.265 156 Q C 0.555 176.555 176.000 -0.000 0.000 1.080 156 Q CA 0.658 56.458 55.803 -0.005 0.000 0.906 156 Q CB 0.652 29.391 28.738 0.000 0.000 1.227 156 Q HN 0.522 nan 8.270 nan 0.000 0.409 157 R N 1.538 122.034 120.500 -0.006 0.000 2.191 157 R HA 0.160 4.500 4.340 -0.000 0.000 0.196 157 R C 0.155 176.471 176.300 0.026 0.000 0.991 157 R CA 0.373 56.486 56.100 0.022 0.000 1.075 157 R CB 0.823 31.160 30.300 0.061 0.000 1.040 157 R HN 0.544 nan 8.270 nan 0.000 0.526 158 Q N 0.866 120.664 119.800 -0.003 0.000 2.323 158 Q HA 0.329 4.669 4.340 -0.000 0.000 0.271 158 Q C -1.483 174.510 176.000 -0.013 0.000 1.048 158 Q CA -0.536 55.263 55.803 -0.006 0.000 0.792 158 Q CB 2.894 31.623 28.738 -0.015 0.000 1.280 158 Q HN -0.159 nan 8.270 nan 0.000 0.441 159 Q N 0.588 120.384 119.800 -0.007 0.000 2.345 159 Q HA 0.771 5.110 4.340 -0.000 0.000 0.275 159 Q C -1.483 174.522 176.000 0.008 0.000 1.063 159 Q CA -0.343 55.463 55.803 0.005 0.000 0.819 159 Q CB 2.368 31.113 28.738 0.012 0.000 1.356 159 Q HN 0.809 nan 8.270 nan 0.000 0.418 160 G N 0.494 109.310 108.800 0.026 0.000 2.355 160 G HA2 0.409 4.369 3.960 -0.000 0.000 0.296 160 G HA3 0.409 4.369 3.960 -0.000 0.000 0.296 160 G C -1.610 173.349 174.900 0.097 0.000 1.507 160 G CA -0.122 45.011 45.100 0.055 0.000 0.823 160 G HN 0.608 nan 8.290 nan 0.000 0.569 161 T N -1.520 113.119 114.554 0.142 0.000 2.895 161 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 161 T C 1.362 176.209 174.700 0.245 0.000 1.014 161 T CA 0.692 62.883 62.100 0.151 0.000 1.037 161 T CB 1.608 70.537 68.868 0.102 0.000 1.006 161 T HN 0.741 nan 8.240 nan 0.000 0.468 162 T N 2.981 117.670 114.554 0.224 0.000 3.155 162 T HA 0.095 4.445 4.350 -0.000 0.000 0.264 162 T C 1.782 176.535 174.700 0.088 0.000 1.160 162 T CA 1.216 63.463 62.100 0.246 0.000 1.075 162 T CB -0.654 68.326 68.868 0.187 0.000 0.921 162 T HN 0.724 nan 8.240 nan 0.000 0.533 163 A N 0.536 123.401 122.820 0.075 0.000 2.119 163 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 163 A C 1.088 178.649 177.584 -0.038 0.000 1.152 163 A CA 0.405 52.448 52.037 0.011 0.000 0.708 163 A CB 0.006 19.021 19.000 0.026 0.000 0.805 163 A HN 0.457 nan 8.150 nan 0.000 0.460 167 H N 4.808 123.803 119.070 -0.124 0.000 2.641 167 H HA 0.370 4.926 4.556 -0.000 0.000 0.295 167 H C -0.477 174.799 175.328 -0.086 0.000 1.070 167 H CA -0.523 55.467 56.048 -0.097 0.000 1.257 167 H CB 0.880 30.581 29.762 -0.101 0.000 1.393 167 H HN -0.044 nan 8.280 nan 0.000 0.464 168 K N 3.027 123.439 120.400 0.020 0.000 2.440 168 K HA 0.013 4.333 4.320 -0.000 0.000 0.270 168 K C 1.722 178.344 176.600 0.038 0.000 0.980 168 K CA -0.188 56.101 56.287 0.004 0.000 0.953 168 K CB 1.250 33.751 32.500 0.002 0.000 0.925 168 K HN 0.519 nan 8.250 nan 0.000 0.497 169 I N 1.116 121.710 120.570 0.039 0.000 2.065 169 I HA -0.407 3.763 4.170 -0.000 0.000 0.236 169 I C 2.292 178.442 176.117 0.056 0.000 1.028 169 I CA 1.644 62.980 61.300 0.060 0.000 1.299 169 I CB -0.522 37.534 38.000 0.093 0.000 1.015 169 I HN 0.302 nan 8.210 nan 0.000 0.396 170 V N 1.154 121.101 119.914 0.056 0.000 2.252 170 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 170 V C -0.239 175.886 176.094 0.052 0.000 1.056 170 V CA 2.488 64.817 62.300 0.048 0.000 1.022 170 V CB -1.971 29.878 31.823 0.043 0.000 0.641 170 V HN 0.321 nan 8.190 nan 0.000 0.445 171 P HA -0.132 nan 4.420 nan 0.000 0.217 171 P C 1.890 179.245 177.300 0.092 0.000 1.150 171 P CA 1.090 64.231 63.100 0.069 0.000 0.832 171 P CB -0.065 31.673 31.700 0.064 0.000 0.787 172 L N -0.579 120.691 121.223 0.079 0.000 2.017 172 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 172 L C 2.099 179.035 176.870 0.110 0.000 1.073 172 L CA 1.839 56.724 54.840 0.075 0.000 0.745 172 L CB -1.111 40.982 42.059 0.057 0.000 0.894 172 L HN -0.122 nan 8.230 nan 0.000 0.432 173 I N -0.515 120.100 120.570 0.075 0.000 2.493 173 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 173 I C 2.482 178.644 176.117 0.075 0.000 1.160 173 I CA 0.881 62.217 61.300 0.060 0.000 1.445 173 I CB -0.606 37.407 38.000 0.022 0.000 1.086 173 I HN 0.362 nan 8.210 nan 0.000 0.433 174 A N 0.330 123.203 122.820 0.088 0.000 1.929 174 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 174 A C 1.389 179.031 177.584 0.098 0.000 1.176 174 A CA 0.702 52.788 52.037 0.081 0.000 0.628 174 A CB -0.602 18.444 19.000 0.077 0.000 0.816 174 A HN 0.392 nan 8.150 nan 0.000 0.444 178 K N 0.923 121.204 120.400 -0.198 0.000 2.147 178 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 178 K C 1.011 177.210 176.600 -0.668 0.000 1.049 178 K CA 1.545 57.559 56.287 -0.454 0.000 0.936 178 K CB -0.385 31.695 32.500 -0.700 0.000 0.722 178 K HN 0.550 nan 8.250 nan 0.000 0.446 179 F N -1.012 118.577 119.950 -0.602 0.000 2.500 179 F HA 0.220 4.747 4.527 -0.000 0.000 0.285 179 F C 0.633 175.873 175.800 -0.934 0.000 1.088 179 F CA -0.261 57.193 58.000 -0.909 0.000 1.432 179 F CB 0.086 38.225 39.000 -1.435 0.000 1.131 179 F HN -0.228 nan 8.300 nan 0.000 0.582 180 F N -0.554 119.447 119.950 0.085 0.000 2.547 180 F HA 0.422 4.949 4.527 -0.000 0.000 0.316 180 F C 0.185 175.979 175.800 -0.010 0.000 1.121 180 F CA -1.373 56.641 58.000 0.022 0.000 0.911 180 F CB 1.146 40.153 39.000 0.012 0.000 1.179 180 F HN -0.454 nan 8.300 nan 0.000 0.443 181 T N 4.662 119.307 114.554 0.153 0.000 2.817 181 T HA 0.278 4.628 4.350 -0.000 0.000 0.295 181 T C 0.017 174.758 174.700 0.069 0.000 0.958 181 T CA -0.076 62.065 62.100 0.068 0.000 1.157 181 T CB -0.003 68.887 68.868 0.036 0.000 0.898 181 T HN 0.325 nan 8.240 nan 0.000 0.536 182 L N 5.117 126.363 121.223 0.037 0.000 2.264 182 L HA 0.419 4.758 4.340 -0.000 0.000 0.289 182 L C 0.762 177.623 176.870 -0.014 0.000 1.044 182 L CA -0.704 54.141 54.840 0.008 0.000 0.807 182 L CB 0.566 42.621 42.059 -0.007 0.000 1.192 182 L HN 0.459 nan 8.230 nan 0.000 0.425 183 K N 2.219 122.610 120.400 -0.014 0.000 2.106 183 K HA 0.663 4.983 4.320 -0.000 0.000 0.246 183 K C -0.166 176.417 176.600 -0.028 0.000 0.987 183 K CA -0.863 55.418 56.287 -0.010 0.000 0.904 183 K CB 1.525 34.030 32.500 0.009 0.000 1.071 183 K HN 0.584 nan 8.250 nan 0.000 0.453 184 A N 0.376 123.195 122.820 -0.001 0.000 2.524 184 A HA 0.402 4.722 4.320 -0.000 0.000 0.250 184 A C 1.099 178.696 177.584 0.022 0.000 1.078 184 A CA 1.005 53.041 52.037 -0.002 0.000 0.761 184 A CB -0.850 18.248 19.000 0.163 0.000 1.012 184 A HN 0.933 nan 8.150 nan 0.000 0.500 185 G N 2.235 110.944 108.800 -0.153 0.000 2.253 185 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 185 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 185 G C -0.024 174.886 174.900 0.017 0.000 0.997 185 G CA 0.172 45.270 45.100 -0.003 0.000 0.640 185 G HN 0.752 nan 8.290 nan 0.000 0.496 186 D N 0.329 120.684 120.400 -0.075 0.000 2.357 186 D HA 0.560 5.200 4.640 -0.000 0.000 0.242 186 D C 0.493 176.698 176.300 -0.159 0.000 1.153 186 D CA 0.222 54.185 54.000 -0.061 0.000 0.918 186 D CB 1.843 42.605 40.800 -0.064 0.000 1.181 186 D HN 0.284 nan 8.370 nan 0.000 0.435 187 V N 0.622 120.477 119.914 -0.098 0.000 2.914 187 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 187 V C -0.314 175.724 176.094 -0.093 0.000 1.084 187 V CA -0.967 61.261 62.300 -0.120 0.000 0.963 187 V CB 2.151 33.974 31.823 0.000 0.000 1.025 187 V HN 0.387 nan 8.190 nan 0.000 0.432 188 V N 3.686 123.544 119.914 -0.092 0.000 2.588 188 V HA 0.647 4.767 4.120 -0.000 0.000 0.304 188 V C -0.992 175.073 176.094 -0.048 0.000 1.042 188 V CA -0.582 61.671 62.300 -0.080 0.000 0.877 188 V CB 1.810 33.590 31.823 -0.072 0.000 0.996 188 V HN 0.714 nan 8.190 nan 0.000 0.425 189 L N 5.025 126.210 121.223 -0.064 0.000 2.261 189 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 189 L C 1.572 178.446 176.870 0.007 0.000 1.059 189 L CA -0.129 54.698 54.840 -0.022 0.000 0.816 189 L CB 1.423 43.467 42.059 -0.025 0.000 1.191 189 L HN 0.919 nan 8.230 nan 0.000 0.431 190 T N 2.329 116.920 114.554 0.061 0.000 3.098 190 T HA 0.148 4.498 4.350 -0.000 0.000 0.266 190 T C 0.758 175.583 174.700 0.209 0.000 1.145 190 T CA 1.032 63.200 62.100 0.112 0.000 1.092 190 T CB -0.115 68.833 68.868 0.134 0.000 0.908 190 T HN 0.969 nan 8.240 nan 0.000 0.526 191 G N -0.363 108.566 108.800 0.215 0.000 2.479 191 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 191 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 191 G C -0.736 174.292 174.900 0.215 0.000 1.295 191 G CA -0.541 44.743 45.100 0.307 0.000 0.922 191 G HN 0.359 nan 8.290 nan 0.000 0.582 192 T N 2.122 116.713 114.554 0.062 0.000 2.893 192 T HA 0.759 5.109 4.350 -0.000 0.000 0.291 192 T C -2.508 171.848 174.700 -0.572 0.000 1.028 192 T CA -0.922 61.018 62.100 -0.267 0.000 0.995 192 T CB 2.530 71.365 68.868 -0.055 0.000 1.051 192 T HN 0.493 nan 8.240 nan 0.000 0.470 193 P HA 0.218 nan 4.420 nan 0.000 0.293 193 P C -0.537 176.674 177.300 -0.147 0.000 1.298 193 P CA -0.648 62.151 63.100 -0.501 0.000 0.757 193 P CB 0.398 31.877 31.700 -0.368 0.000 1.262 194 D N -1.302 119.072 120.400 -0.043 0.000 2.344 194 D HA 0.340 4.980 4.640 -0.000 0.000 0.244 194 D C 0.961 177.264 176.300 0.005 0.000 1.134 194 D CA -0.249 53.754 54.000 0.004 0.000 0.930 194 D CB 0.572 41.389 40.800 0.028 0.000 1.175 194 D HN 0.680 nan 8.370 nan 0.000 0.437 195 G N -0.259 108.553 108.800 0.019 0.000 2.421 195 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.188 195 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.188 195 G C 0.261 175.185 174.900 0.039 0.000 1.001 195 G CA -0.126 44.993 45.100 0.033 0.000 0.693 195 G HN 0.583 nan 8.290 nan 0.000 0.479 196 V N 1.916 121.843 119.914 0.022 0.000 2.915 196 V HA 0.308 4.428 4.120 -0.000 0.000 0.289 196 V C 1.354 177.273 176.094 -0.292 0.000 1.067 196 V CA 1.388 63.657 62.300 -0.052 0.000 1.238 196 V CB -0.413 31.424 31.823 0.023 0.000 0.809 196 V HN 1.038 nan 8.190 nan 0.000 0.449 197 G N 6.525 114.877 108.800 -0.746 0.000 3.042 197 G HA2 0.815 4.775 3.960 -0.000 0.000 0.278 197 G HA3 0.815 4.775 3.960 -0.000 0.000 0.278 197 G C -3.048 171.002 174.900 -1.416 0.000 1.371 197 G CA -1.371 43.170 45.100 -0.932 0.000 1.009 197 G HN 0.529 nan 8.290 nan 0.000 0.523 198 P HA 0.475 nan 4.420 nan 0.000 0.282 198 P C -1.003 176.232 177.300 -0.109 0.000 1.259 198 P CA -0.403 62.454 63.100 -0.404 0.000 0.826 198 P CB 2.071 33.694 31.700 -0.127 0.000 1.064 199 L N 2.080 123.314 121.223 0.019 0.000 2.362 199 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 199 L C 0.416 177.322 176.870 0.060 0.000 0.998 199 L CA -0.534 54.360 54.840 0.090 0.000 0.820 199 L CB 1.947 44.086 42.059 0.135 0.000 1.270 199 L HN 0.437 nan 8.230 nan 0.000 0.415 200 Q N 1.802 121.631 119.800 0.049 0.000 2.397 200 Q HA 0.395 4.735 4.340 -0.000 0.000 0.275 200 Q C -0.633 175.386 176.000 0.032 0.000 1.090 200 Q CA -0.759 55.065 55.803 0.035 0.000 0.809 200 Q CB 2.100 30.853 28.738 0.025 0.000 1.362 200 Q HN 0.465 nan 8.270 nan 0.000 0.431 201 S N 0.240 115.955 115.700 0.026 0.000 2.810 201 S HA 0.194 4.664 4.470 -0.000 0.000 0.329 201 S C 1.211 175.823 174.600 0.019 0.000 1.231 201 S CA 1.855 60.069 58.200 0.023 0.000 1.042 201 S CB -0.790 62.421 63.200 0.018 0.000 0.756 201 S HN 1.250 nan 8.310 nan 0.000 0.504 202 G N 4.343 113.154 108.800 0.018 0.000 2.258 202 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.233 202 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.233 202 G C -0.168 174.741 174.900 0.016 0.000 1.006 202 G CA 0.124 45.232 45.100 0.015 0.000 0.620 202 G HN 0.729 nan 8.290 nan 0.000 0.511 203 D N 1.123 121.536 120.400 0.020 0.000 2.423 203 D HA 0.401 5.041 4.640 -0.000 0.000 0.238 203 D C 0.433 176.743 176.300 0.016 0.000 1.142 203 D CA 0.517 54.529 54.000 0.020 0.000 0.884 203 D CB 0.973 41.791 40.800 0.030 0.000 1.199 203 D HN 0.540 nan 8.370 nan 0.000 0.438 204 E N 1.750 121.956 120.200 0.011 0.000 2.186 204 E HA 0.312 4.662 4.350 -0.000 0.000 0.255 204 E C -1.157 175.443 176.600 -0.000 0.000 0.881 204 E CA -0.845 55.559 56.400 0.007 0.000 0.752 204 E CB 0.465 30.169 29.700 0.007 0.000 1.176 204 E HN 0.214 nan 8.360 nan 0.000 0.421 205 L N 1.991 123.211 121.223 -0.006 0.000 2.334 205 L HA 0.728 5.068 4.340 -0.000 0.000 0.272 205 L C -0.101 176.762 176.870 -0.013 0.000 1.020 205 L CA -0.708 54.116 54.840 -0.026 0.000 0.812 205 L CB 1.438 43.463 42.059 -0.056 0.000 1.264 205 L HN 0.370 nan 8.230 nan 0.000 0.439 206 T N -0.060 114.486 114.554 -0.014 0.000 2.881 206 T HA 0.732 5.082 4.350 -0.000 0.000 0.290 206 T C -0.908 173.804 174.700 0.019 0.000 1.000 206 T CA -0.625 61.485 62.100 0.017 0.000 0.978 206 T CB 1.584 70.469 68.868 0.028 0.000 0.997 206 T HN 0.835 nan 8.240 nan 0.000 0.443 207 V N 3.257 123.206 119.914 0.059 0.000 2.815 207 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 207 V C -0.678 175.521 176.094 0.175 0.000 1.064 207 V CA -0.110 62.239 62.300 0.081 0.000 0.952 207 V CB 2.327 34.189 31.823 0.066 0.000 1.020 207 V HN 1.256 nan 8.190 nan 0.000 0.439 208 T N 6.007 120.676 114.554 0.191 0.000 2.900 208 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 208 T C -1.234 173.681 174.700 0.359 0.000 1.142 208 T CA -0.203 62.053 62.100 0.260 0.000 1.007 208 T CB 1.482 70.430 68.868 0.134 0.000 1.156 208 T HN 0.846 nan 8.240 nan 0.000 0.490 209 F N 0.259 120.269 119.950 0.099 0.000 2.915 209 F HA 0.594 5.121 4.527 -0.000 0.000 0.350 209 F C -0.612 175.251 175.800 0.106 0.000 1.248 209 F CA -1.022 57.041 58.000 0.105 0.000 1.084 209 F CB 0.618 39.696 39.000 0.129 0.000 1.391 209 F HN 0.599 nan 8.300 nan 0.000 0.548 210 D N 4.077 124.441 120.400 -0.060 0.000 3.142 210 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 210 D C 1.316 177.380 176.300 -0.393 0.000 1.193 210 D CA 2.595 56.482 54.000 -0.187 0.000 0.900 210 D CB -0.602 40.120 40.800 -0.129 0.000 0.886 210 D HN 1.595 nan 8.370 nan 0.000 0.399 211 G N 2.176 110.770 108.800 -0.345 0.000 2.347 211 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 211 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 211 G C 0.202 174.726 174.900 -0.626 0.000 1.037 211 G CA 0.421 45.232 45.100 -0.481 0.000 0.622 211 G HN 0.684 nan 8.290 nan 0.000 0.521 212 H N 1.542 120.319 119.070 -0.489 0.000 2.594 212 H HA 0.589 5.145 4.556 -0.000 0.000 0.304 212 H C 0.492 175.823 175.328 0.004 0.000 1.068 212 H CA 0.479 56.251 56.048 -0.459 0.000 1.308 212 H CB 1.347 30.374 29.762 -1.225 0.000 1.409 212 H HN 0.556 nan 8.280 nan 0.000 0.460 213 S N 3.816 119.697 115.700 0.301 0.000 2.726 213 S HA 0.794 5.264 4.470 -0.000 0.000 0.308 213 S C -0.412 174.446 174.600 0.430 0.000 1.115 213 S CA -0.961 57.435 58.200 0.327 0.000 0.965 213 S CB 2.501 65.800 63.200 0.166 0.000 1.145 213 S HN 0.572 nan 8.310 nan 0.000 0.532 214 L N 0.099 121.487 121.223 0.275 0.000 2.703 214 L HA 0.569 4.908 4.340 -0.000 0.000 0.257 214 L C -1.825 175.106 176.870 0.101 0.000 0.923 214 L CA -0.141 54.806 54.840 0.178 0.000 0.936 214 L CB 1.791 43.947 42.059 0.162 0.000 1.482 214 L HN 0.891 nan 8.230 nan 0.000 0.432 215 T N 2.310 116.900 114.554 0.059 0.000 2.876 215 T HA 0.867 5.217 4.350 -0.000 0.000 0.289 215 T C -0.763 173.948 174.700 0.018 0.000 1.014 215 T CA -0.284 61.838 62.100 0.036 0.000 0.986 215 T CB 1.932 70.820 68.868 0.033 0.000 1.021 215 T HN 0.785 nan 8.240 nan 0.000 0.458 216 T N 0.828 115.390 114.554 0.013 0.000 2.681 216 T HA 0.758 5.107 4.350 -0.000 0.000 0.296 216 T C -1.076 173.629 174.700 0.008 0.000 1.157 216 T CA -1.335 60.770 62.100 0.008 0.000 1.025 216 T CB 1.634 70.506 68.868 0.006 0.000 1.441 216 T HN 0.779 nan 8.240 nan 0.000 0.504 217 R N -0.838 119.667 120.500 0.010 0.000 2.836 217 R HA 0.854 5.193 4.340 -0.000 0.000 0.269 217 R C -1.701 174.610 176.300 0.018 0.000 1.010 217 R CA -0.986 55.121 56.100 0.012 0.000 0.930 217 R CB 1.282 31.588 30.300 0.010 0.000 1.218 217 R HN 0.388 nan 8.270 nan 0.000 0.473 218 V N 2.579 122.506 119.914 0.023 0.000 2.472 218 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 218 V C 0.464 176.572 176.094 0.024 0.000 1.037 218 V CA -0.749 61.569 62.300 0.030 0.000 0.908 218 V CB 1.422 33.269 31.823 0.039 0.000 0.985 218 V HN 0.524 nan 8.190 nan 0.000 0.454 219 L N 0.000 121.238 121.223 0.026 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.852 54.840 0.020 0.000 0.813 219 L CB 0.000 42.070 42.059 0.019 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502